CID 1573715

477331-27-4

Structural Information

Molecular Formula
C18H14F3N3OS3
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)NC3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C18H14F3N3OS3/c19-18(20,21)13-8-4-5-9-14(13)22-15(25)11-27-17-24-23-16(28-17)26-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,25)
InChIKey
XNPWWIUMCFLXFO-UHFFFAOYSA-N
Compound name
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.02512 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.03240 190.5
[M+Na]+ 464.01434 199.3
[M-H]- 440.01784 192.7
[M+NH4]+ 459.05894 199.6
[M+K]+ 479.98828 189.3
[M+H-H2O]+ 424.02238 180.4
[M+HCOO]- 486.02332 193.5
[M+CH3COO]- 500.03897 197.7
[M+Na-2H]- 461.99979 189.5
[M]+ 441.02457 189.9
[M]- 441.02567 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.